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• W21874529 abstract "Many physical systems of interest in chemistry, physics and biology are characterized by multiple time scales. Such systems pose problems for numerical simulations where small integration time steps are required for stable integration of the fast degrees of freedom and a large number of time steps must therefore be used to simulate the relaxation of the slow degrees of freedom. The presence of multiple time scales has thus been a road block to the direct simulation of many physical systems. A simple example is that of a very stiff diatomic molecule dissolved in a monatomic system. Vibrational relaxation in this system is so slow that it has not been possible to determine vibrational energy relaxation times and dephasing times directly by simulation. Instead, approximate theories such as the Kubo relaxation theory[1, 2] are invoked giving the dephasing time T 2 as, (1) where is the fluctuation in the vibrational frequency from its average value caused by the interaction of the oscillator with the solvent atoms. From the interaction potential the instantaneous frequency fluctuation can be expressed as a function of the nuclear positions of the system Molecular dynamics is then used to evaluate the autocorrelation function of the frequency fluctuation in a system in which the bond length of the diatomic molecule is fixed [3, 4]. Thus the fast dynamics is eliminated from the system being simulated at the cost of using an approximate theory." @default.
• W21874529 created "2016-06-24" @default.
• W21874529 creator A5066159634 @default.
• W21874529 date "1994-01-01" @default.
• W21874529 modified "2023-09-25" @default.
• W21874529 title "Multiple Time Scales in Molecular Dynamics: Applications to Vibrational Relaxation" @default.
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• W21874529 doi "https://doi.org/10.1007/978-94-011-0786-0_32" @default.
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